- s -
- save()
: LR::VarVector
, SparsePattern
- save_current_fock_as_fprev()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- save_density_as_prevdens()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- save_final_potential()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- save_full_matrices_for_matlab()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- save_matrix_A_now()
: PurificationGeneral< MatrixType >
- save_matrix_now()
: PurificationGeneral< MatrixType >
- save_other_iter_info()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
, PurificationGeneral< MatrixType >
- save_selected_eigenvector_to_file()
: PurificationGeneral< MatrixType >
- saveAtomGridInBox()
: Stream
- saveAtomsRecursively()
: Stream
- saveBatch()
: Stream
- saveThread()
: Stream
- saveToFile()
: Stream
- Scan()
: MatAccInvestigator< Treal, Tworker >
- SCF_general()
: SCF_general
- SCF_restricted()
: SCF_restricted
- SCF_timer()
: SCF_timer
- SCF_unrestricted()
: SCF_unrestricted
- selective_orth()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- set()
: expRule< Treal >
, setFromFullRule< Treal >
- set_cht_matrix_params()
: GetDensFromFock
- set_compute_eigenvectors_in_each_iteration()
: PurificationGeneral< MatrixType >
- set_diagonalization_params()
: GetDensFromFock
- set_eigenvectors_params()
: PurificationGeneral< MatrixType >
- set_eigenvectors_params_basic()
: PurificationGeneral< MatrixType >
- set_eigs_F_ort_prev()
: GetDensFromFock
- set_eigs_Fprev()
: GetDensFromFock
- set_eigvalueErrorLimit()
: GetDensFromFock
- set_gap_expected_lower_bound()
: GetDensFromFock
- set_general_params()
: GetDensFromFock
- set_generate_figures()
: GetDensFromFock
- set_go_back_X_iter_proj_method()
: PurificationGeneral< MatrixType >
- set_init_params()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
, PurificationGeneral< MatrixType >
- set_invCholFactor()
: GetDensFromFock
- set_jump_over_X_iter_proj_method()
: PurificationGeneral< MatrixType >
- set_no_occupied_orbs()
: GetDensFromFock
- set_number_of_eigenvectors_to_compute()
: GetDensFromFock
, PurificationGeneral< MatrixType >
- set_output_homo_and_lumo_eigenvectors()
: GetDensFromFock
- set_overlapMatrix()
: GetDensFromFock
- set_poly()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
- set_projection_method_params()
: GetDensFromFock
- set_puri_compute_eigv_in_each_iteration()
: GetDensFromFock
- set_puri_eig_acc_factor_for_guess()
: GetDensFromFock
- set_purification_create_m_files()
: GetDensFromFock
- set_purification_ignore_failure()
: GetDensFromFock
- set_purification_limits()
: GetDensFromFock
- set_purification_maxmul()
: GetDensFromFock
- set_purification_use_rand_perturbation_for_alleigsint()
: GetDensFromFock
- set_run_shift_and_square_method_on_F()
: GetDensFromFock
- set_save_permuted_F_matrix_in_bin()
: GetDensFromFock
- set_SCF_step()
: GetDensFromFock
- set_spectrum_bounds()
: PurificationGeneral< MatrixType >
, PuriInfo
- set_stats_prefix()
: GetDensFromFock
- set_stopCriterionNormPurification()
: GetDensFromFock
- set_store_all_eigenvalues_to_file()
: GetDensFromFock
- set_subspaceErrorLimit()
: GetDensFromFock
- set_to_zero()
: MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >
, MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >
, Vector_intrin< Treal, Treg >
, Vector_intrin< Treal, Treal >
- set_truncation_parameters()
: PurificationGeneral< MatrixType >
- set_truncationNormPurification()
: GetDensFromFock
- set_try_eigv_on_next_iteration_if_fail()
: GetDensFromFock
- set_use_acceleration()
: GetDensFromFock
- set_use_diag_on_error()
: GetDensFromFock
- set_use_diag_on_error_guess()
: GetDensFromFock
- set_use_diagonalization()
: GetDensFromFock
- set_use_full_orth()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- set_use_new_stopping_criterion()
: GetDensFromFock
- set_use_prev_vector_as_initial_guess()
: GetDensFromFock
- set_use_purification()
: GetDensFromFock
- set_use_selective_orth()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setAbsTol()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setAngularFixed()
: RadialGrid
- setAtomList()
: Molecule
- setDipoleOp()
: ErgoOperator
- setDiskMode()
: LR::VarVectorCollection
- setE2diag()
: LR::LRSolver
- setElementsByRule()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
, mat::MatrixGeneral< Treal, Tmatrix >
, mat::MatrixSymmetric< Treal, Tmatrix >
, mat::MatrixTriangular< Treal, Tmatrix >
- setForBox()
: ActiveBfShells
- setFromFull()
: LR::VarVector
- setFromFullRule()
: setFromFullRule< Treal >
- setFromMoleculeFile()
: Molecule
- setFull()
: LR::VarVector
- setMatrixParallelLevel()
: mat::Params
- setNetCharge()
: Molecule
- setNProcs()
: mat::Params
- SetOfDistrsForV()
: SetOfDistrsForV
- SetOfEqSolver()
: LR::SetOfEqSolver
- setOverlappingWith()
: NeighbourList
- setPath()
: mat::FileWritable
- setRelTol()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setRHS()
: LR::SetOfEqSolver
- setShellRadii()
: ErgoMolInfo
, GridGenMolInfo
, MyMolInfo
- setSize()
: LR::VarVector
, LR::VarVectorCollection
- setup()
: mat::SizesAndBlocks
- ShellTree()
: ShellTree
- simple_blockwise_frob_thresh()
: mat::MatrixSymmetric< Treal, Tmatrix >
- SingletonForTimings()
: mat::SingletonForTimings
- size()
: Box
, LR::VarVector
, LR::VarVectorCollection
, NeighbourList
, RadialScheme
, SparsePattern::Column
, SparsePattern
- SizesAndBlocks()
: mat::SizesAndBlocks
- sizeTotal()
: SparsePattern
- SmallMatrix()
: LR::SmallMatrix
- solve()
: LR::LRSolver
- SparseMatrix()
: SparseMatrix
- SparseMatrixWrapper()
: SparseMatrixWrapper
- SparsePattern()
: SparsePattern
- SquareFuncIntegrator()
: SquareFuncIntegrator
- ssmm()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- ssmm_upper_tr_only()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- ssmmUpperTriangleOnly()
: mat::MatrixSymmetric< Treal, Tmatrix >
- start_timer()
: SCF_statistics
- Stats()
: mat::FileWritable::Stats
- step()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- stop()
: SCF_timer
- stop_timer()
: SCF_statistics
- stopping_criterion()
: PurificationGeneral< MatrixType >
- store()
: MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >
, MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >
- store_p()
: Vector_intrin< Treal, Treg >
, Vector_intrin< Treal, Treal >
- Stream()
: Stream
- StreamSaveContext()
: StreamSaveContext
- sum()
: ComplexMatrix
- swap()
: mat::MatrixHierarchicBase< Treal, Telement >
, mat::ValidPtr< Tobj >
- sy_gershgorin()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sy_nnz()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sy_nvalues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sy_trace_ab()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAccumulateWith()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAddValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAssignDiffFrobNormsLowestLevel()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAssignFrobNormsLowestLevel()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAssignFromSparse()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrob()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrobDiff()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrobSquared()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrobSquaredDiff()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFullMatrix()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syGetAllValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syGetValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syInch()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- symm()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- symorth()
: LR::VarVector
- symToNosym()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- symv()
: mat::Vector< Treal, Telement >
, mat::Vector< Treal >
- syRandom()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syRandomZeroStructure()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syrk()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sySetElementsByRule()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sysq()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sytr_upper_tr_only()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syUpTriFullMatrix()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >